3 papers
cs.AI2026
Generative structure search for efficient and diverse discovery of molecular and crystal structures
Yifang Qin, Yu Shi, Junfu Tan +3
Predicting stable and metastable structures is central to molecular and materials discovery, but remains limited by the cost of searching high-dimensional energy landscapes. Deep g…
cs.LG2025
E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products
Yunyang Li, Lin Huang, Zhihao Ding +10
Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However…
cs.LG2024
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning
Yuxuan Ren, Dihan Zheng, Chang Liu +7
In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning mod…